FAIRMol

Z57176222

ID 1585

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (38)
2D structure

SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12

Formula: C15H10O7 | MW: 302.238

LogP: 1.988 | TPSA: 131.36

HBA/HBD: 7/5 | RotB: 1

InChIKey: REFJWTPEDVJJIY-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Gatekeeper aromatic Clear highlight

Bio motif

Catechol Resorcinol H-bond acceptor O ×2 H-bond donor ×5 Gatekeeper aromatic ×2

Functional group

Phenol ×5

Ring system

Benzene ×2 Flavone
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.305140-
DOCK_BASE_INTER_RANK-1.218080-
DOCK_BASE_INTER_RANK-0.967112-
DOCK_BASE_INTER_RANK-0.770304-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK3.392976-
DOCK_FINAL_RANK2.877536-
DOCK_FINAL_RANK6.080866-
DOCK_FINAL_RANK2.422309-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.625957-
DOCK_MAX_CLASH_OVERLAP0.625495-
DOCK_MAX_CLASH_OVERLAP0.625066-
DOCK_MAX_CLASH_OVERLAP0.625675-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT11-
DOCK_POSE_COUNT9-
DOCK_PRE_RANK3.216709-
DOCK_PRE_RANK2.877536-
DOCK_PRE_RANK5.090997-
DOCK_PRE_RANK2.338569-
DOCK_PRIMARY_POSE_ID14652-
DOCK_PRIMARY_POSE_ID22454-
DOCK_PRIMARY_POSE_ID30231-
DOCK_PRIMARY_POSE_ID49326-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU382;A:MET386;A:PHE383;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:THR397;A:THR463-
DOCK_SCAFFOLDO=c1cc(-c2ccccc2)oc2ccccc12-
DOCK_SCAFFOLDO=c1cc(-c2ccccc2)oc2ccccc12-
DOCK_SCAFFOLDO=c1cc(-c2ccccc2)oc2ccccc12-
DOCK_SCAFFOLDO=c1cc(-c2ccccc2)oc2ccccc12-
DOCK_SCORE-29.389700-
DOCK_SCORE-25.840300-
DOCK_SCORE-19.252200-
DOCK_SCORE-16.028200-
DOCK_SCORE_INTER-28.713100-
DOCK_SCORE_INTER-26.797800-
DOCK_SCORE_INTER-21.276500-
DOCK_SCORE_INTER-16.946700-
DOCK_SCORE_INTER_KCAL-6.858009-
DOCK_SCORE_INTER_KCAL-6.400547-
DOCK_SCORE_INTER_KCAL-5.081807-
DOCK_SCORE_INTER_KCAL-4.047652-
DOCK_SCORE_INTER_NORM-1.305140-
DOCK_SCORE_INTER_NORM-1.218080-
DOCK_SCORE_INTER_NORM-0.967112-
DOCK_SCORE_INTER_NORM-0.770304-
DOCK_SCORE_INTRA-0.676546-
DOCK_SCORE_INTRA0.957427-
DOCK_SCORE_INTRA2.024260-
DOCK_SCORE_INTRA0.918469-
DOCK_SCORE_INTRA_KCAL-0.161590-
DOCK_SCORE_INTRA_KCAL0.228678-
DOCK_SCORE_INTRA_KCAL0.483486-
DOCK_SCORE_INTRA_KCAL0.219373-
DOCK_SCORE_INTRA_NORM-0.030752-
DOCK_SCORE_INTRA_NORM0.043519-
DOCK_SCORE_INTRA_NORM0.092012-
DOCK_SCORE_INTRA_NORM0.041749-
DOCK_SCORE_KCAL-7.019612-
DOCK_SCORE_KCAL-6.171852-
DOCK_SCORE_KCAL-4.598311-
DOCK_SCORE_KCAL-3.828271-
DOCK_SCORE_NORM-1.335900-
DOCK_SCORE_NORM-1.174560-
DOCK_SCORE_NORM-0.875100-
DOCK_SCORE_NORM-0.728556-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC15H10O7-
DOCK_SOURCE_FORMULAC15H10O7-
DOCK_SOURCE_FORMULAC15H10O7-
DOCK_SOURCE_FORMULAC15H10O7-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP1.988000-
DOCK_SOURCE_LOGP1.988000-
DOCK_SOURCE_LOGP1.988000-
DOCK_SOURCE_LOGP1.988000-
DOCK_SOURCE_MW302.238000-
DOCK_SOURCE_MW302.238000-
DOCK_SOURCE_MW302.238000-
DOCK_SOURCE_MW302.238000-
DOCK_SOURCE_NAMEZ57176222-
DOCK_SOURCE_NAMEZ57176222-
DOCK_SOURCE_NAMEZ57176222-
DOCK_SOURCE_NAMEZ57176222-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA131.360000-
DOCK_SOURCE_TPSA131.360000-
DOCK_SOURCE_TPSA131.360000-
DOCK_SOURCE_TPSA131.360000-
DOCK_STRAIN_DELTA14.937776-
DOCK_STRAIN_DELTA9.806421-
DOCK_STRAIN_DELTA28.497804-
DOCK_STRAIN_DELTA13.395659-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT20-
EXACT_MASS302.04265266Da
FORMULAC15H10O7-
HBA7-
HBD5-
LOGP1.988-
MOL_WEIGHT302.238g/mol
QED_SCORE0.43419044029909815-
ROTATABLE_BONDS1-
TPSA131.36A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T20 T20 dockmulti_91311c650f2e_T20 9
native pose available
 2.4223086357769597 -16.0282 6 0.75 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 8
native pose available
 2.8775357451792902 -25.8403 12 0.67 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 10
native pose available
 3.392975911719673 -29.3897 14 0.74 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 11
native pose available
 6.080865611754897 -19.2522 7 0.47 - Best pose
T20 — T20 9 poses · report dockmulti_91311c650f2e_T20
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2361 2.4223086357769597 -0.770304 -16.0282 8 10 6 0.75 0.50 1.00 1.00 - no geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 13.4 Open pose
2355 2.8835650972276694 -0.797299 -16.6964 4 6 6 0.75 0.00 0.00 0.00 - no geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 14.4 Open pose
2362 3.2682516673198814 -0.847922 -18.6212 5 7 7 0.88 0.50 1.00 1.00 - no geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 13.9 Open pose
2356 4.98181338878147 -0.864191 -17.4546 7 10 6 0.75 0.50 1.00 1.00 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 32.8 Open pose
2358 5.9710662794578155 -0.772896 -17.6023 7 10 6 0.75 0.50 1.00 1.00 - no geometry warning; 9 clashes; 14 protein contact clashes; high strain Δ 20.1 Open pose
2360 4.7549406104607215 -0.821786 -17.4741 7 10 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 17.0 Open pose
2363 5.854728999908487 -0.804401 -17.1781 7 10 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 13.1 Open pose
2359 7.509473751696559 -0.92139 -18.7526 7 9 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 24.0 Open pose
2357 7.747704620456869 -0.877011 -17.6296 8 9 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 18.6 Open pose
T11 — T11 8 poses · report dockmulti_91311c650f2e_T11
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1938 2.8775357451792902 -1.21808 -25.8403 6 12 12 0.67 0.40 0.60 0.75 - no geometry warning; 8 clashes; 7 protein contact clashes Open pose
1944 4.05058556615009 -1.21118 -25.7622 6 12 12 0.67 0.40 0.60 0.75 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 14.8 Open pose
1939 7.420547499975956 -1.01525 -22.1502 10 11 11 0.61 0.40 0.60 0.75 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 16.9 Open pose
1937 7.783152831242139 -1.06045 -23.1385 7 16 8 0.44 0.20 0.20 0.25 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 12.2 Open pose
1940 7.8251788329918615 -1.07551 -22.7218 8 16 9 0.50 0.20 0.20 0.25 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 15.5 Open pose
1943 7.863640014282703 -1.05467 -23.6498 7 15 8 0.44 0.20 0.20 0.25 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 14.8 Open pose
1941 8.139402868807267 -1.08333 -23.8764 7 16 8 0.44 0.20 0.20 0.25 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 15.8 Open pose
1942 12.265792363048886 -1.05523 -22.6475 9 13 8 0.44 0.20 0.20 0.25 - yes excluded; geometry warning; 9 clashes; 4 protein clashes; moderate strain Δ 17.5 Open pose
T08 — T08 10 poses · report dockmulti_91311c650f2e_T08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1799 3.392975911719673 -1.30514 -29.3897 7 16 14 0.74 0.83 0.80 0.80 - no geometry warning; 11 clashes; 7 protein contact clashes; moderate strain Δ 14.9 Open pose
1798 4.208024145167112 -1.26917 -27.2753 9 15 12 0.63 0.50 0.40 0.40 - no geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 28.9 Open pose
1795 4.472363339949943 -1.43049 -31.6398 10 18 14 0.74 0.50 1.00 1.00 - no geometry warning; 10 clashes; 11 protein contact clashes; moderate strain Δ 16.4 Open pose
1801 5.116732112124335 -1.35497 -28.7208 10 16 12 0.63 0.83 0.80 0.80 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 16.3 Open pose
1794 5.323129033791208 -1.45813 -31.9628 8 16 11 0.58 0.17 0.20 0.40 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
1802 5.6541009895415195 -1.48041 -32.0363 9 18 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 17.0 Open pose
1796 5.789212740654806 -1.27335 -28.6181 8 16 13 0.68 0.67 0.60 0.60 - yes excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 16.2 Open pose
1797 6.076266694183547 -1.45849 -28.6658 9 15 12 0.63 0.50 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 28.5 Open pose
1800 6.106091569069908 -1.38656 -29.6235 12 16 14 0.74 0.83 0.80 0.80 - yes excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 14.6 Open pose
1793 7.2093738295842344 -1.46188 -29.66 9 15 13 0.68 0.67 0.60 0.60 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 21.0 Open pose
T14 — T14 11 poses · report dockmulti_91311c650f2e_T14
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2210 6.080865611754897 -0.967112 -19.2522 5 11 7 0.47 0.00 0.20 0.20 - no geometry warning; 8 clashes; 14 protein contact clashes; high strain Δ 28.5 Open pose
2206 6.164896265625969 -1.24184 -23.7235 8 11 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 24.6 Open pose
2203 6.616279625097478 -1.17318 -24.6946 8 11 9 0.60 0.00 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
2209 6.743203681440231 -1.08752 -22.3213 7 12 9 0.60 0.00 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 14.3 Open pose
2208 7.440512763283237 -0.991374 -19.8242 7 11 8 0.53 0.17 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 27.4 Open pose
2211 7.636377739194172 -1.26409 -25.2228 7 12 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 14.4 Open pose
2205 8.70347794970584 -1.25722 -24.8563 8 12 8 0.53 0.00 0.20 0.40 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 17.2 Open pose
2201 9.532781055258914 -1.22101 -23.6985 10 12 8 0.53 0.00 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 21.4 Open pose
2202 10.196694189090756 -1.30323 -28.2326 9 12 8 0.53 0.00 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 4 protein clashes; high strain Δ 21.6 Open pose
2204 10.235246353617992 -1.21074 -25.0707 8 12 9 0.60 0.00 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 21.8 Open pose
2207 10.833286440413765 -1.24853 -23.8088 8 12 8 0.53 0.00 0.20 0.40 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 40.6 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

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